Formic Acid Monomer and Dimer
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The deposited data sets were used to obtain representations<br> of potential energy surfaces (PESs) for formic acid monomer<br> (FAM) and dimer (FAD) molecules using a neural network of<br> the PhysNet type [1]. The PES are used to investigate the<br> vibrational dynamics of FAM and FAD using machine-learned<br> PESs at the MP2/aug-cc-pVTZ and transfer-learned to the<br> CCSD(T)/aug-cc-pVTZ levels of theory. The data sets contain structures for FAM, FAD (H-bonded<br> and two monomers) and different substructures including<br> H<sub>2</sub>, CH<sub>4</sub>, H<sub>2</sub>O, CO, H<sub>3</sub>COH, H<sub>2</sub>CO. Reference data was calculated<br> at two different levels of quantum chemical theory. In total,<br> 26000 structures were calculated at the MP2/aug-cc-pVTZ<br> level of theory and 866 (425 for FAM and 441 for FAD)<br> at the CCSD(T)/aug-cc-pVTZ level. The CCSD(T) data was<br> used for transfer learning. The ab initio calculations<br> of energies, forces and dipole moments were performed<br> using MOLPRO [2]. For more details, see https://arxiv.org/abs/2109.08407v2 ---------------------------------------------------------------------------------------<br> HOW TO CITE: When using this dataset, please cite the following paper:<br> Käser, S. and Meuwly, M.<br> "Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics<br> and Dissociation Energies for the Formic Acid Monomer and Dimer", arxiv.org/abs/2109.08407v2. and the digital object identifier (DOI):<br> Käser, S. and Meuwly, M. (2021).<br> Formic Acid Monomer and Dimer. Zenodo. http://doi.org/10.5281/zenodo.5583206 --------------------------------------------------------------------------------------- [1] Unke, O. T.; Meuwly, M. J. Chem. Theory Comput. 2019, 15, 3678–3693<br> [2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; et al. https://www.molpro.net
